but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine

C26H29N5O6 — CID 70354446

About but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine

but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70354446) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
• PubChem CID: 70354446
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
• SMILES: Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CNCCN(C)C.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C22H25N5O2.C4H4O4/c1-16-20(15-23-12-13-26(2)3)21(18-10-7-11-19(14-18)27(28)29)25-22(24-16)17-8-5-4-6-9-17;5-3(6)1-2-4(7)8/h4-11,14,23H,12-13,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: UDJWWMAOKIPOHL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 158.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine?

The IUPAC name of but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine (CID 70354446) is but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine is Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1CNCCN(C)C.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine?

The InChIKey is UDJWWMAOKIPOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C4H4O4/c1-16-20(15-23-12-13-26(2)3)21(18-10-7-11-19(14-18)27(28)29)25-22(24-16)17-8-5-4-6-9-17;5-3(6)1-2-4(7)8/h4-11,14,23H,12-13,15H2,1-3H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine?

but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 507.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70354446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).